methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate

C11H15BrN4O4 — CID 114434936

IUPACmethyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)(C)C(N)=O)c(Br)c1=O
InChIInChI=1S/C11H15BrN4O4/c1-11(2,10(13)19)15-6-4-14-16(5-7(17)20-3)9(18)8(6)12/h4,15H,5H2,1-3H3,(H2,13,19)
InChIKeyRXRLYWIPZYULCJ-UHFFFAOYSA-N
MW347.17 g/mol
LogP-0.15
Rot. Bonds5

About methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 114434936) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID114434936
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Namemethyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)(C)C(N)=O)c(Br)c1=O
InChIInChI=1S/C11H15BrN4O4/c1-11(2,10(13)19)15-6-4-14-16(5-7(17)20-3)9(18)8(6)12/h4,15H,5H2,1-3H3,(H2,13,19)
InChIKeyRXRLYWIPZYULCJ-UHFFFAOYSA-N
XLogP-0.15
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-4-(2-methylbut-3-yn-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438411
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
methyl 2-[5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106177816
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 114434936) is methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(C)(C)C(N)=O)c(Br)c1=O.
What is the InChIKey of methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is RXRLYWIPZYULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c1-11(2,10(13)19)15-6-4-14-16(5-7(17)20-3)9(18)8(6)12/h4,15H,5H2,1-3H3,(H2,13,19).
What are the key properties of methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 347.17 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114434936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).